N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide

C20H21N5O5 — CID 27563932

IUPACN-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
SMILESCCn1nc(C(=O)NNC(=O)CCCNC(=O)c2ccco2)c2ccccc2c1=O
InChIInChI=1S/C20H21N5O5/c1-2-25-20(29)14-8-4-3-7-13(14)17(24-25)19(28)23-22-16(26)10-5-11-21-18(27)15-9-6-12-30-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,28)
InChIKeyFWGRSQMOYREUAL-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.98
Rot. Bonds7

About N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide

N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide (PubChem CID 27563932) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
PubChem CID27563932
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC NameN-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
SMILESCCn1nc(C(=O)NNC(=O)CCCNC(=O)c2ccco2)c2ccccc2c1=O
InChIInChI=1S/C20H21N5O5/c1-2-25-20(29)14-8-4-3-7-13(14)17(24-25)19(28)23-22-16(26)10-5-11-21-18(27)15-9-6-12-30-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,28)
InChIKeyFWGRSQMOYREUAL-UHFFFAOYSA-N
XLogP0.98
TPSA135.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4806035
3-ethyl-N'-[1-(furan-2-carbonyl)piperidine-4-carbonyl]-4-oxophthalazine-1-carbohydrazide
CID 26281878
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-(4-cyclohexylbutanoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979954
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide
CID 27679094
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979951
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27450251
3-ethyl-4-oxo-N'-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]phthalazine-1-carbohydrazide
CID 24532217

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide (CID 27563932) is N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide is CCn1nc(C(=O)NNC(=O)CCCNC(=O)c2ccco2)c2ccccc2c1=O.
What is the InChIKey of N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is FWGRSQMOYREUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-2-25-20(29)14-8-4-3-7-13(14)17(24-25)19(28)23-22-16(26)10-5-11-21-18(27)15-9-6-12-30-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,28).
What are the key properties of N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 27563932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).